methyl 2-(4-chlorophenyl)-3-oxopropanoate

C10H9ClO3 — CID 54175582

IUPACmethyl 2-(4-chlorophenyl)-3-oxopropanoate
SMILESCOC(=O)C(C=O)c1ccc(Cl)cc1
InChIInChI=1S/C10H9ClO3/c1-14-10(13)9(6-12)7-2-4-8(11)5-3-7/h2-6,9H,1H3
InChIKeyOYCNBUMEPDYACE-UHFFFAOYSA-N
MW212.63 g/mol
LogP1.80
Rot. Bonds3

About methyl 2-(4-chlorophenyl)-3-oxopropanoate

methyl 2-(4-chlorophenyl)-3-oxopropanoate (PubChem CID 54175582) has the molecular formula C10H9ClO3 and a molecular weight of 212.63 g/mol. Its IUPAC name is methyl 2-(4-chlorophenyl)-3-oxopropanoate.

Molecular Properties

Compound Namemethyl 2-(4-chlorophenyl)-3-oxopropanoate
PubChem CID54175582
Molecular FormulaC10H9ClO3
Molecular Weight212.63 g/mol
Exact Mass212.02
IUPAC Namemethyl 2-(4-chlorophenyl)-3-oxopropanoate
SMILESCOC(=O)C(C=O)c1ccc(Cl)cc1
InChIInChI=1S/C10H9ClO3/c1-14-10(13)9(6-12)7-2-4-8(11)5-3-7/h2-6,9H,1H3
InChIKeyOYCNBUMEPDYACE-UHFFFAOYSA-N
XLogP1.80
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.63
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

[1-(4-chlorophenyl)-2-methoxy-2-oxoethyl]azanium
CID 4656134
[(1R)-1-(4-chlorophenyl)-2-methoxy-2-oxoethyl]azanium
CID 7067068
methyl 2-naphthalen-2-yl-3-oxopropanoate
CID 175120157
methyl (2S)-3-(4-chlorophenyl)-2-methylpropanoate
CID 40999700
methyl 2-acetamido-2-(4-chlorophenyl)acetate
CID 45100786
methyl 2-chloro-12-(4-chlorophenyl)-12-hydroxydodecanoate
CID 174502469
3-(4-chlorophenyl)-N-methoxy-2-methylpropanamide
CID 110618089
methyl (2R)-2-amino-3-(4-chlorophenyl)propanoate
CID 827422
2-bromo-2-(4-chlorophenyl)acetaldehyde
CID 54154255
methyl 3-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-methylpropanoate
CID 81354159
methyl 3-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-2-methylpropanoate
CID 81351963
[(4-chlorophenyl)-methoxymethyl]urea
CID 54239843

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-chlorophenyl)-3-oxopropanoate?
The IUPAC name of methyl 2-(4-chlorophenyl)-3-oxopropanoate (CID 54175582) is methyl 2-(4-chlorophenyl)-3-oxopropanoate.
What is the SMILES notation for methyl 2-(4-chlorophenyl)-3-oxopropanoate?
The canonical SMILES for methyl 2-(4-chlorophenyl)-3-oxopropanoate is COC(=O)C(C=O)c1ccc(Cl)cc1.
What is the InChIKey of methyl 2-(4-chlorophenyl)-3-oxopropanoate?
The InChIKey is OYCNBUMEPDYACE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClO3/c1-14-10(13)9(6-12)7-2-4-8(11)5-3-7/h2-6,9H,1H3.
What are the key properties of methyl 2-(4-chlorophenyl)-3-oxopropanoate?
methyl 2-(4-chlorophenyl)-3-oxopropanoate has a molecular weight of 212.63 g/mol, XLogP of 1.80, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-chlorophenyl)-3-oxopropanoate is sourced from PubChem (CID 54175582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).